Binding information for 2r5q_ligand_2_37.mol2(FDBF00403)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2r5q_ligand_2_37.mol2 | 2r5q | 1 | -6.69 | N(C(=O)c1cccc(c1C)O)C | 12 |
Structure and binding mode of 2r5q_ligand_2_37.mol2(FDBF00403)
Important binding residues for 2r5q_ligand_2_37.mol2(FDBF00403)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2r5q | ILE50 | -1.00 | -0.27 | -1.27 | -0.01 | -1.28 |
| 2r5q | GLY27 | -0.84 | -1.72 | -2.56 | 1.58 | -0.98 |
| 2r5q | ALA28 | -1.75 | -0.56 | -2.31 | 0.12 | -2.19 |
| 2r5q | ASP29 | -1.39 | -2.56 | -3.95 | 3.51 | -0.44 |
| 2r5q | ILE47 | -1.17 | -0.18 | -1.35 | -0.16 | -1.51 |
| 2r5q | GLY49 | -0.65 | -1.42 | -2.07 | 1.07 | -0.99 |
| 2r5q | ILE84 | -0.59 | 0.07 | -0.52 | -0.12 | -0.64 |
